Oxybis(ethane-2,1-diyl) dimethanesulfonate

Introduction

CAS No. :	34604-52-9	MDL No. :	MFCD01730454
Formula :	C6H14O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEGQKEWSEGCYRS-UHFFFAOYSA-N
M.W :	262.30	Pubchem ID :	147571
Synonyms :		Chemical Name :	Oxybis(ethane-2,1-diyl) dimethanesulfonate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.14
TPSA :	112.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	145.0 mg/ml ; 0.552 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	41.8 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	11.7 mg/ml ; 0.0448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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